(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C31H34ClFN4O5 — CID 118058239

IUPAC(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C31H34ClFN4O5/c32-22-6-8-23(9-7-22)42-28-5-3-4-27(35-28)37-13-10-20(18-37)31(39)34-25(19-36-11-1-2-12-36)29(38)21-16-24(33)30-26(17-21)40-14-15-41-30/h3-9,16-17,20,25,29,38H,1-2,10-15,18-19H2,(H,34,39)/t20-,25-,29-/m1/s1
InChIKeyXUSQEHGHQJPPNX-VPGDJBLGSA-N
MW597.09 g/mol
LogP4.58
Rot. Bonds9

About (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058239) has the molecular formula C31H34ClFN4O5 and a molecular weight of 597.09 g/mol. Its IUPAC name is (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID118058239
Molecular FormulaC31H34ClFN4O5
Molecular Weight597.09 g/mol
Exact Mass596.22
IUPAC Name(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C31H34ClFN4O5/c32-22-6-8-23(9-7-22)42-28-5-3-4-27(35-28)37-13-10-20(18-37)31(39)34-25(19-36-11-1-2-12-36)29(38)21-16-24(33)30-26(17-21)40-14-15-41-30/h3-9,16-17,20,25,29,38H,1-2,10-15,18-19H2,(H,34,39)/t20-,25-,29-/m1/s1
InChIKeyXUSQEHGHQJPPNX-VPGDJBLGSA-N
XLogP4.58
TPSA96.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.09
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058239) is (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1cc(F)c2c(c1)OCCO2)[C@@H]1CCN(c2cccc(Oc3ccc(Cl)cc3)n2)C1.
What is the InChIKey of (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is XUSQEHGHQJPPNX-VPGDJBLGSA-N. The full InChI is InChI=1S/C31H34ClFN4O5/c32-22-6-8-23(9-7-22)42-28-5-3-4-27(35-28)37-13-10-20(18-37)31(39)34-25(19-36-11-1-2-12-36)29(38)21-16-24(33)30-26(17-21)40-14-15-41-30/h3-9,16-17,20,25,29,38H,1-2,10-15,18-19H2,(H,34,39)/t20-,25-,29-/m1/s1.
What are the key properties of (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
(3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 597.09 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(4-chlorophenoxy)-2-pyridinyl]-N-[(1R,2R)-1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).